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MAYBRIDGE-ZINC04300869

 MMsINC code: MMs02164105
Type: Neutral
Formula: C28H33NO
SMILES:   O=C(N(Cc1ccccc1)C1CC(CCC1C(C)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H33NO/c1-20(2)24-17-16-21(3)18-27(24)29(19-22-10-5-4-6-11-22)28(30)26-15-9-13-23-12-7-8-14-25(23)26/h4-15,20-21,24,27H,16-19H2,1-3H3/t21-,24+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.578 g/mol  logS: -8.28937  SlogP: 7.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311532  Sterimol/B1: 2.18203  Sterimol/B2: 3.04804  Sterimol/B3: 6.92913
  Sterimol/B4: 8.92356  Sterimol/L: 14.067 
 
 Surface and Volume Properties
  Accessible surface: 644.114  Positive charged surface: 402.033  Negative charged surface: 236.67  Volume: 428.5
  Hydrophobic surface: 569.176  Hydrophilic surface: 74.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.